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137990-71-7 | Pentanedioic acid, 1-[2,2-bis(hydroxymethyl)butyl] 5-(2-methylpentyl) ester
CAS No: 137990-71-7 Catalog No: AG0017SP MDL No:
Product Description
Catalog Number:
AG0017SP
Chemical Name:
Pentanedioic acid, 1-[2,2-bis(hydroxymethyl)butyl] 5-(2-methylpentyl) ester
CAS Number:
137990-71-7
Molecular Formula:
C17H32O6
Molecular Weight:
332.4324
IUPAC Name:
5-O-[2,2-bis(hydroxymethyl)butyl] 1-O-(2-methylpentyl) pentanedioate
InChI:
InChI=1S/C17H32O6/c1-4-7-14(3)10-22-15(20)8-6-9-16(21)23-13-17(5-2,11-18)12-19/h14,18-19H,4-13H2,1-3H3
InChI Key:
HVTYAHGYXUMKLT-UHFFFAOYSA-N
SMILES:
CCCC(COC(=O)CCCC(=O)OCC(CO)(CO)CC)C
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.22g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
332.437g/mol
Monoisotopic Mass:
332.22g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
93.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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